NP-MRD: Showing NP-Card for (1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate (NP0238161)

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Record Information

Version

2.0

Created at

2022-09-06 21:30:21 UTC

Updated at

2022-09-06 21:30:22 UTC

NP-MRD ID

NP0238161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate

Description

(1S,2S,3S,6S,7R,8S,9S,11S,13S,14R,17R)-6,7,9-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]Octadecan-2-yl acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate is found in Junceella fragilis. Based on a literature review very few articles have been published on (1S,2S,3S,6S,7R,8S,9S,11S,13S,14R,17R)-6,7,9-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]Octadecan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223302D          

 41 44  0  0  1  0            999 V2000
    2.0038   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062223302D          

 41 44  0  0  1  0            999 V2000
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    0.7225    2.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    1.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2698    1.1560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1276    0.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    0.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.2966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3022    0.7496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0793    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    1.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5837    2.7264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3796    2.9435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31  2  1  6  0  0  0
 14 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  1  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0238161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C(=O)O[C@H]2[C@@H](Cl)C(=C)[C@]3(O)C[C@H](OC(C)=O)[C@@]4(C)[C@@H](OC(C)=O)[C@H](CC(=C)[C@@H]4[C@H](OC(C)=O)[C@@]12O3)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H35ClO12/c1-11-9-18(36-14(4)30)22(38-16(6)32)26(8)19(37-15(5)31)10-27(35)12(2)21(29)24-28(41-27,13(3)25(34)40-24)23(20(11)26)39-17(7)33/h13,18-24,35H,1-2,9-10H2,3-8H3/t13-,18-,19-,20+,21-,22-,23-,24-,26+,27-,28-/m0/s1

> <INCHI_KEY>
TVGNEOWHUDAQPB-UAJPUWNZSA-N

> <FORMULA>
C28H35ClO12

> <MOLECULAR_WEIGHT>
599.03

> <EXACT_MASS>
598.1817043

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.89218449924906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,6S,7R,8S,9S,11S,13S,14R,17R)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecan-9-yl acetate

> <JCHEM_LOGP>
1.5539095600000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37076554931365

> <JCHEM_PKA_STRONGEST_BASIC>
-4.386227148730209

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
135.9782

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,6S,7R,8S,9S,11S,13S,14R,17R)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecan-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.740  -0.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.619   1.027   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.154   0.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.033   2.163   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.567   2.034   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.223   0.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.344  -0.624   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.758   0.511   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.377   3.556   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.256   4.821   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.791   4.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.670   5.956   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.446   3.298   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.842   3.685   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.862   4.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.520   5.221   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.786   6.098   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.660   7.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.267   8.291   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.926   8.510   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.188   6.067   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.615   5.757   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.662   7.296   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.349   4.309   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.910   2.974   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.370   2.158   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.105   0.641   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.658   0.112   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.393  -1.405   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.323   1.013   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.964   2.420   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564   1.399   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.148   0.034   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.961   1.095   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.606  -0.304   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.712   2.438   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.631   3.551   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.090   5.089   0.000  0.00  0.00           C+0
HETATM   39 Cl   UNK     0      -2.575   5.494   0.000  0.00  0.00          Cl+0
HETATM   40  C   UNK     0       0.065   6.161   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.312   7.655   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16   31                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24   40                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   32   37                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26    2   14                                                  
CONECT   32   25   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   25   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,6S,7R,8S,9S,11S,13S,14R,17R)-6,7,9-Tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0,.0,]octadecan-2-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₅ClO₁₂

Average Mass

599.0300 Da

Monoisotopic Mass

598.18170 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C(=O)O[C@H]2[C@@H](Cl)C(=C)[C@]3(O)C[C@H](OC(C)=O)[C@@]4(C)[C@@H](OC(C)=O)[C@H](CC(=C)[C@@H]4[C@H](OC(C)=O)[C@@]12O3)OC(C)=O

InChI Identifier

InChI=1S/C28H35ClO12/c1-11-9-18(36-14(4)30)22(38-16(6)32)26(8)19(37-15(5)31)10-27(35)12(2)21(29)24-28(41-27,13(3)25(34)40-24)23(20(11)26)39-17(7)33/h13,18-24,35H,1-2,9-10H2,3-8H3/t13-,18-,19-,20+,21-,22-,23-,24-,26+,27-,28-/m0/s1

InChI Key

TVGNEOWHUDAQPB-UAJPUWNZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Junceella fragilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Furopyran
Pyran
Oxane
Gamma butyrolactone
Tetrahydrofuran
Furan
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163028191

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate (NP0238161)

MOL for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)

3D MOL for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)

3D SDF for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)

3D-SDF for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)

PDB for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)

3D PDB for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)

SMILES for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)

INCHI for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)

Structure for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)

3D Structure for NP0238161 ((1s,2s,3s,6s,7r,8s,9s,11s,13s,14r,17r)-2,6,7-tris(acetyloxy)-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan-9-yl acetate)